5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C21H16N6O4 — CID 46426295

About 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 46426295) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 46426295
• Molecular Formula: C21H16N6O4
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.12
• IUPAC Name: 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N1CCc2ccccc21
• InChI: InChI=1S/C21H16N6O4/c28-19(25-10-9-14-5-1-2-6-16(14)25)12-24-13-22-20-15(21(24)29)11-23-26(20)17-7-3-4-8-18(17)27(30)31/h1-8,11,13H,9-10,12H2
• InChIKey: RPLAOFNVLHLSFT-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 116.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 46426295) is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N1CCc2ccccc21.

What is the InChIKey of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is RPLAOFNVLHLSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4/c28-19(25-10-9-14-5-1-2-6-16(14)25)12-24-13-22-20-15(21(24)29)11-23-26(20)17-7-3-4-8-18(17)27(30)31/h1-8,11,13H,9-10,12H2.

What are the key properties of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one?

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 416.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 46426295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).